REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2v49_1_C DATA FIRST_RESID 18 DATA SEQUENCE KVYTIDEAAR XXXXXXTAKF DETVEVHAKL GIDPRRSDQN VRGTVSLPHG DATA SEQUENCE LGKQVRVLAI AKGEKIKEAE EAGADYVGGE EIIQKILDAW MDFXXXXXXX DATA SEQUENCE XVMGAVGSKL GRILAPRGLX XNPKAGTVGF NIGEIIREIK AGRIEFRNDK DATA SEQUENCE TGAIHAPVGK ASFPPEKLAD NIRAFIRALE AHKPEGAKGT FLRSVYVTTT DATA SEQUENCE MGPSVRI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 18 K HA 0.000 nan 4.320 nan 0.000 0.191 18 K C 0.000 176.536 176.600 -0.107 0.000 0.988 18 K CA 0.000 56.228 56.287 -0.098 0.000 0.838 18 K CB 0.000 32.444 32.500 -0.094 0.000 1.064 19 V N 2.346 122.260 119.914 0.000 0.000 0.625 19 V HA -0.505 3.615 4.120 0.000 0.000 0.092 19 V C 1.242 177.440 176.094 0.174 0.000 1.557 19 V CA 2.926 65.290 62.300 0.105 0.000 3.302 19 V CB -1.950 30.001 31.823 0.215 0.000 0.571 19 V HN 0.874 nan 8.190 nan 0.000 0.581 20 Y N 0.449 120.750 120.300 0.001 0.000 2.893 20 Y HA 0.599 5.149 4.550 0.000 0.000 0.195 20 Y C 1.596 177.496 175.900 0.000 0.000 0.964 20 Y CA 1.159 59.259 58.100 0.000 0.000 1.596 20 Y CB -0.429 38.031 38.460 -0.001 0.000 1.247 20 Y HN 0.491 nan 8.280 nan 0.000 0.464 21 T N -2.122 112.264 114.554 -0.280 0.000 3.941 21 T HA 0.303 4.653 4.350 0.000 0.000 0.320 21 T C -0.535 173.952 174.700 -0.354 0.000 0.912 21 T CA -0.506 61.472 62.100 -0.203 0.000 0.989 21 T CB -0.898 67.973 68.868 0.004 0.000 1.177 21 T HN 0.299 nan 8.240 nan 0.000 0.507 22 I N 3.150 123.251 120.570 -0.783 0.000 2.755 22 I HA -0.217 3.953 4.170 0.000 0.000 0.138 22 I C 0.892 176.894 176.117 -0.192 0.000 0.888 22 I CA 0.847 61.831 61.300 -0.527 0.000 2.763 22 I CB -0.602 37.190 38.000 -0.347 0.000 0.573 22 I HN 0.543 nan 8.210 nan 0.000 0.352 23 D N 5.003 125.365 120.400 -0.065 0.000 2.106 23 D HA -0.123 4.517 4.640 0.000 0.000 0.203 23 D C 1.403 177.706 176.300 0.006 0.000 0.977 23 D CA 1.024 55.027 54.000 0.005 0.000 0.844 23 D CB 0.200 41.038 40.800 0.064 0.000 1.002 23 D HN 0.686 nan 8.370 nan 0.000 0.461 24 E N 0.722 120.936 120.200 0.022 0.000 2.428 24 E HA -0.000 4.350 4.350 0.000 0.000 0.199 24 E C 1.171 177.773 176.600 0.003 0.000 1.172 24 E CA -0.200 56.214 56.400 0.024 0.000 0.941 24 E CB -0.016 29.706 29.700 0.037 0.000 1.001 24 E HN 0.121 nan 8.360 nan 0.000 0.501 25 A N 0.320 123.128 122.820 -0.020 0.000 2.168 25 A HA 0.131 4.451 4.320 0.000 0.000 0.215 25 A C 1.500 179.074 177.584 -0.017 0.000 1.152 25 A CA 0.725 52.744 52.037 -0.030 0.000 0.716 25 A CB 0.048 19.014 19.000 -0.056 0.000 0.794 25 A HN 0.304 nan 8.150 nan 0.000 0.465 26 A N 1.281 124.096 122.820 -0.008 0.000 3.004 26 A HA 0.509 4.829 4.320 0.000 0.000 0.286 26 A C 0.619 178.212 177.584 0.015 0.000 1.632 26 A CA -0.563 51.473 52.037 -0.002 0.000 1.339 26 A CB -0.568 18.429 19.000 -0.004 0.000 1.136 26 A HN 0.675 nan 8.150 nan 0.000 0.577 35 A N 1.492 124.330 122.820 0.029 0.000 3.089 35 A HA 0.675 4.995 4.320 0.000 0.000 0.137 35 A C 0.124 177.732 177.584 0.040 0.000 1.386 35 A CA 1.246 53.302 52.037 0.032 0.000 1.843 35 A CB -0.583 18.438 19.000 0.035 0.000 1.765 35 A HN 0.993 nan 8.150 nan 0.000 0.779 36 K N -1.565 118.873 120.400 0.064 0.000 1.685 36 K HA 0.400 4.720 4.320 0.000 0.000 0.302 36 K C -1.512 175.181 176.600 0.155 0.000 0.904 36 K CA 0.083 56.419 56.287 0.081 0.000 0.412 36 K CB -0.496 32.053 32.500 0.080 0.000 3.238 36 K HN 0.396 nan 8.250 nan 0.000 1.154 37 F N 3.820 123.767 119.950 -0.006 0.000 2.351 37 F HA 0.286 4.813 4.527 0.000 0.000 0.362 37 F C -0.462 175.332 175.800 -0.009 0.000 1.131 37 F CA -0.866 57.130 58.000 -0.006 0.000 1.187 37 F CB 0.437 39.433 39.000 -0.007 0.000 1.434 37 F HN 0.248 nan 8.300 nan 0.000 0.553 38 D N 5.823 126.421 120.400 0.331 0.000 2.554 38 D HA -0.071 4.569 4.640 0.000 0.000 0.251 38 D C -0.151 176.116 176.300 -0.055 0.000 1.213 38 D CA 1.195 55.261 54.000 0.111 0.000 0.900 38 D CB 0.566 41.432 40.800 0.111 0.000 1.135 38 D HN 0.695 nan 8.370 nan 0.000 0.522 39 E N 0.820 120.935 120.200 -0.142 0.000 4.176 39 E HA 0.048 4.398 4.350 0.000 0.000 0.222 39 E C -0.220 176.295 176.600 -0.141 0.000 1.142 39 E CA -0.122 56.140 56.400 -0.231 0.000 1.400 39 E CB 0.981 30.441 29.700 -0.400 0.000 1.206 39 E HN 0.145 nan 8.360 nan 0.000 0.413 40 T N 0.027 114.527 114.554 -0.091 0.000 3.697 40 T HA 0.241 4.591 4.350 0.000 0.000 0.260 40 T C -0.301 174.354 174.700 -0.074 0.000 0.998 40 T CA -0.140 61.916 62.100 -0.073 0.000 1.128 40 T CB -0.003 68.835 68.868 -0.049 0.000 1.082 40 T HN -0.015 nan 8.240 nan 0.000 0.541 41 V N 1.886 121.753 119.914 -0.079 0.000 2.904 41 V HA 0.613 4.733 4.120 0.000 0.000 0.305 41 V C 0.318 176.343 176.094 -0.116 0.000 1.067 41 V CA -0.413 61.838 62.300 -0.082 0.000 1.044 41 V CB 1.671 33.462 31.823 -0.053 0.000 1.050 41 V HN 0.603 nan 8.190 nan 0.000 0.475 42 E N 1.041 121.145 120.200 -0.160 0.000 2.459 42 E HA 0.650 5.000 4.350 0.000 0.000 0.275 42 E C -1.748 174.733 176.600 -0.198 0.000 0.987 42 E CA -0.810 55.446 56.400 -0.240 0.000 0.828 42 E CB 2.535 31.923 29.700 -0.520 0.000 1.428 42 E HN 0.277 nan 8.360 nan 0.000 0.457 43 V N 1.566 121.373 119.914 -0.179 0.000 2.546 43 V HA 0.170 4.290 4.120 0.000 0.000 0.260 43 V C -1.096 175.025 176.094 0.045 0.000 0.933 43 V CA -0.479 61.787 62.300 -0.057 0.000 0.994 43 V CB -0.004 31.813 31.823 -0.010 0.000 1.160 43 V HN 0.555 nan 8.190 nan 0.000 0.523 44 H N 2.411 121.477 119.070 -0.005 0.000 2.742 44 H HA 0.726 5.282 4.556 0.000 0.000 0.302 44 H C 0.312 175.637 175.328 -0.004 0.000 1.069 44 H CA 0.152 56.197 56.048 -0.005 0.000 1.446 44 H CB 1.353 31.111 29.762 -0.006 0.000 1.462 44 H HN 0.711 nan 8.280 nan 0.000 0.499 45 A N 3.930 126.818 122.820 0.113 0.000 2.532 45 A HA 0.320 4.640 4.320 0.000 0.000 0.296 45 A C -0.852 176.749 177.584 0.028 0.000 1.058 45 A CA -1.133 50.937 52.037 0.056 0.000 0.729 45 A CB 1.381 20.407 19.000 0.044 0.000 1.285 45 A HN 0.481 nan 8.150 nan 0.000 0.396 46 K N 1.006 121.414 120.400 0.014 0.000 2.632 46 K HA 0.862 5.182 4.320 0.000 0.000 0.267 46 K C 0.479 177.083 176.600 0.005 0.000 1.028 46 K CA 0.058 56.346 56.287 0.003 0.000 1.045 46 K CB 0.422 32.919 32.500 -0.005 0.000 1.400 46 K HN 1.329 nan 8.250 nan 0.000 0.522 47 L N -4.660 116.564 121.223 0.001 0.000 2.229 47 L HA 0.423 4.763 4.340 0.000 0.000 0.292 47 L C -0.148 176.722 176.870 -0.000 0.000 0.588 47 L CA -0.991 53.851 54.840 0.002 0.000 1.193 47 L CB 0.304 42.366 42.059 0.004 0.000 1.675 47 L HN 0.564 nan 8.230 nan 0.000 0.339 48 G N -0.175 108.625 108.800 0.000 0.000 2.410 48 G HA2 0.624 4.584 3.960 0.000 0.000 0.330 48 G HA3 0.624 4.584 3.960 0.000 0.000 0.330 48 G C 0.296 175.195 174.900 -0.002 0.000 1.142 48 G CA -0.447 44.652 45.100 -0.001 0.000 0.902 48 G HN 0.659 nan 8.290 nan 0.000 0.491 49 I N 0.187 120.755 120.570 -0.003 0.000 2.473 49 I HA 0.017 4.187 4.170 0.000 0.000 0.167 49 I C 0.211 176.326 176.117 -0.002 0.000 1.039 49 I CA 0.549 61.846 61.300 -0.004 0.000 1.354 49 I CB -0.041 37.957 38.000 -0.004 0.000 1.170 49 I HN 0.204 nan 8.210 nan 0.000 0.421 50 D N 1.272 121.670 120.400 -0.002 0.000 2.736 50 D HA 0.262 4.902 4.640 0.000 0.000 0.293 50 D C -2.286 174.014 176.300 -0.001 0.000 1.241 50 D CA -1.161 52.838 54.000 -0.001 0.000 0.965 50 D CB 0.171 40.970 40.800 -0.002 0.000 0.992 50 D HN 0.146 nan 8.370 nan 0.000 0.510 51 P HA -0.060 nan 4.420 nan 0.000 0.245 51 P C 0.445 177.745 177.300 0.000 0.000 1.347 51 P CA 0.445 63.544 63.100 -0.000 0.000 1.314 51 P CB 0.120 31.820 31.700 0.000 0.000 1.679 52 R N 0.074 120.574 120.500 -0.000 0.000 3.813 52 R HA -0.257 4.083 4.340 0.000 0.000 0.161 52 R C 1.547 177.847 176.300 -0.000 0.000 0.584 52 R CA 1.098 57.198 56.100 -0.000 0.000 0.975 52 R CB -1.492 28.808 30.300 0.000 0.000 0.890 52 R HN 0.248 nan 8.270 nan 0.000 0.600 53 R N 1.442 121.942 120.500 0.000 0.000 2.013 53 R HA 0.126 4.466 4.340 0.000 0.000 0.201 53 R C 1.107 177.407 176.300 0.000 0.000 1.312 53 R CA 0.874 56.974 56.100 0.000 0.000 1.076 53 R CB -0.553 29.748 30.300 0.000 0.000 0.817 53 R HN 0.592 nan 8.270 nan 0.000 0.494 54 S N 1.019 116.720 115.700 0.001 0.000 2.622 54 S HA -0.082 4.388 4.470 0.000 0.000 0.251 54 S C 0.219 174.819 174.600 0.001 0.000 1.402 54 S CA 0.418 58.619 58.200 0.001 0.000 0.972 54 S CB 0.279 63.480 63.200 0.002 0.000 0.913 54 S HN 0.590 nan 8.310 nan 0.000 0.573 55 D N -0.580 119.820 120.400 0.001 0.000 2.729 55 D HA 0.071 4.711 4.640 0.000 0.000 0.103 55 D C -1.036 175.265 176.300 0.002 0.000 1.389 55 D CA -0.376 53.624 54.000 0.001 0.000 1.457 55 D CB -0.101 40.699 40.800 -0.000 0.000 2.172 55 D HN 0.657 nan 8.370 nan 0.000 0.227 56 Q N 0.466 120.267 119.800 0.002 0.000 2.413 56 Q HA 0.468 4.808 4.340 0.000 0.000 0.258 56 Q C -0.838 175.164 176.000 0.004 0.000 1.037 56 Q CA -0.392 55.414 55.803 0.003 0.000 0.764 56 Q CB 1.508 30.248 28.738 0.003 0.000 1.217 56 Q HN 0.267 nan 8.270 nan 0.000 0.490 57 N N 3.011 121.714 118.700 0.005 0.000 2.727 57 N HA 0.131 4.871 4.740 0.000 0.000 0.252 57 N C -0.430 175.084 175.510 0.006 0.000 1.283 57 N CA -0.124 52.929 53.050 0.005 0.000 0.782 57 N CB 1.336 39.825 38.487 0.004 0.000 1.199 57 N HN 0.475 nan 8.380 nan 0.000 0.520 58 V N 1.181 121.100 119.914 0.008 0.000 3.566 58 V HA 0.386 4.506 4.120 0.000 0.000 0.301 58 V C 0.625 176.723 176.094 0.008 0.000 1.105 58 V CA -0.421 61.885 62.300 0.009 0.000 1.142 58 V CB 0.299 32.128 31.823 0.011 0.000 1.107 58 V HN 0.337 nan 8.190 nan 0.000 0.481 59 R N 1.971 122.477 120.500 0.008 0.000 2.370 59 R HA 0.315 4.655 4.340 0.000 0.000 0.309 59 R C 0.640 176.944 176.300 0.007 0.000 1.059 59 R CA 0.431 56.536 56.100 0.008 0.000 0.981 59 R CB -0.097 30.208 30.300 0.008 0.000 0.972 59 R HN 1.127 nan 8.270 nan 0.000 0.437 60 G N 2.170 110.974 108.800 0.006 0.000 2.298 60 G HA2 0.106 4.066 3.960 0.000 0.000 0.263 60 G HA3 0.106 4.066 3.960 0.000 0.000 0.263 60 G C 0.258 175.161 174.900 0.005 0.000 1.229 60 G CA 0.329 45.432 45.100 0.005 0.000 0.976 60 G HN 0.817 nan 8.290 nan 0.000 0.459 61 T N -1.547 113.011 114.554 0.005 0.000 3.626 61 T HA -0.248 4.102 4.350 0.000 0.000 0.393 61 T C 0.484 175.188 174.700 0.007 0.000 0.765 61 T CA 0.211 62.314 62.100 0.005 0.000 2.006 61 T CB -2.707 66.163 68.868 0.004 0.000 1.739 61 T HN 1.193 nan 8.240 nan 0.000 0.720 62 V N 1.329 121.249 119.914 0.009 0.000 3.209 62 V HA 0.168 4.288 4.120 0.000 0.000 0.305 62 V C 2.253 178.355 176.094 0.014 0.000 1.127 62 V CA 0.299 62.605 62.300 0.011 0.000 1.235 62 V CB 0.269 32.099 31.823 0.013 0.000 0.987 62 V HN 1.025 nan 8.190 nan 0.000 0.499 63 S N 2.558 118.267 115.700 0.015 0.000 2.353 63 S HA -0.117 4.353 4.470 0.000 0.000 0.222 63 S C 0.982 175.598 174.600 0.027 0.000 1.035 63 S CA 0.841 59.051 58.200 0.018 0.000 1.025 63 S CB -0.425 62.784 63.200 0.015 0.000 0.902 63 S HN 1.100 nan 8.310 nan 0.000 0.440 64 L N 1.742 122.984 121.223 0.031 0.000 2.932 64 L HA -0.041 4.299 4.340 0.000 0.000 0.604 64 L C -2.419 174.489 176.870 0.063 0.000 1.002 64 L CA 0.267 55.137 54.840 0.049 0.000 1.316 64 L CB -0.880 41.210 42.059 0.052 0.000 1.668 64 L HN 0.321 nan 8.230 nan 0.000 0.803 65 P HA 0.071 nan 4.420 nan 0.000 0.237 65 P C -0.229 177.070 177.300 -0.002 0.000 1.701 65 P CA 0.593 63.701 63.100 0.013 0.000 0.955 65 P CB -0.158 31.532 31.700 -0.016 0.000 1.937 66 H N -0.110 118.960 119.070 0.001 0.000 2.865 66 H HA 0.336 4.892 4.556 0.000 0.000 0.362 66 H C 1.165 176.493 175.328 0.001 0.000 1.114 66 H CA -0.358 55.690 56.048 0.000 0.000 1.208 66 H CB 2.152 31.911 29.762 -0.005 0.000 1.727 66 H HN 0.106 nan 8.280 nan 0.000 0.534 67 G N 2.826 111.762 108.800 0.225 0.000 2.744 67 G HA2 -0.009 3.951 3.960 0.000 0.000 0.211 67 G HA3 -0.009 3.951 3.960 0.000 0.000 0.211 67 G C 1.454 176.416 174.900 0.103 0.000 1.143 67 G CA 0.454 45.629 45.100 0.125 0.000 0.788 67 G HN 0.747 nan 8.290 nan 0.000 0.534 68 L N -0.631 120.660 121.223 0.114 0.000 3.406 68 L HA -0.405 3.935 4.340 0.000 0.000 0.070 68 L C 2.388 179.234 176.870 -0.039 0.000 4.444 68 L CA 2.280 57.085 54.840 -0.059 0.000 0.472 68 L CB -1.232 40.788 42.059 -0.064 0.000 3.549 68 L HN 0.793 nan 8.230 nan 0.000 0.635 69 G N -1.857 106.940 108.800 -0.004 0.000 2.176 69 G HA2 -0.257 3.703 3.960 0.000 0.000 0.253 69 G HA3 -0.257 3.703 3.960 0.000 0.000 0.253 69 G C 0.112 175.003 174.900 -0.015 0.000 0.979 69 G CA 0.400 45.502 45.100 0.003 0.000 0.641 69 G HN 0.297 nan 8.290 nan 0.000 0.530 70 K N 0.801 121.179 120.400 -0.037 0.000 2.253 70 K HA 0.084 4.404 4.320 0.000 0.000 0.273 70 K C 0.850 177.440 176.600 -0.018 0.000 1.118 70 K CA 0.190 56.452 56.287 -0.042 0.000 1.100 70 K CB 0.826 33.293 32.500 -0.055 0.000 0.932 70 K HN 0.459 nan 8.250 nan 0.000 0.433 71 Q N 2.435 122.229 119.800 -0.010 0.000 2.600 71 Q HA 0.027 4.367 4.340 0.000 0.000 0.276 71 Q C -0.607 175.394 176.000 0.002 0.000 1.006 71 Q CA -0.049 55.755 55.803 0.003 0.000 0.942 71 Q CB -0.381 28.362 28.738 0.009 0.000 1.383 71 Q HN 0.270 nan 8.270 nan 0.000 0.414 72 V N 2.764 122.676 119.914 -0.004 0.000 2.441 72 V HA -0.076 4.044 4.120 0.000 0.000 0.279 72 V C 0.605 176.706 176.094 0.011 0.000 0.990 72 V CA 0.438 62.737 62.300 -0.003 0.000 1.116 72 V CB -0.243 31.575 31.823 -0.009 0.000 0.977 72 V HN 0.466 nan 8.190 nan 0.000 0.470 73 R N 4.024 124.534 120.500 0.017 0.000 2.630 73 R HA 0.158 4.498 4.340 0.000 0.000 0.286 73 R C -0.405 175.917 176.300 0.036 0.000 1.391 73 R CA -0.188 55.934 56.100 0.036 0.000 1.027 73 R CB -0.222 30.102 30.300 0.041 0.000 1.099 73 R HN 0.527 nan 8.270 nan 0.000 0.525 74 V N 4.771 124.703 119.914 0.031 0.000 2.567 74 V HA 0.275 4.395 4.120 0.000 0.000 0.289 74 V C 0.226 176.336 176.094 0.026 0.000 1.049 74 V CA -0.697 61.617 62.300 0.023 0.000 0.969 74 V CB 1.604 33.435 31.823 0.013 0.000 0.995 74 V HN 0.556 nan 8.190 nan 0.000 0.471 75 L N 4.121 125.356 121.223 0.019 0.000 2.329 75 L HA 0.870 5.210 4.340 0.000 0.000 0.279 75 L C 0.060 176.928 176.870 -0.004 0.000 1.014 75 L CA -0.506 54.340 54.840 0.010 0.000 0.814 75 L CB 1.604 43.675 42.059 0.020 0.000 1.257 75 L HN 0.712 nan 8.230 nan 0.000 0.424 76 A N 5.921 128.729 122.820 -0.019 0.000 2.508 76 A HA 0.312 4.632 4.320 0.000 0.000 0.336 76 A C 0.262 177.829 177.584 -0.028 0.000 1.360 76 A CA -0.427 51.598 52.037 -0.021 0.000 0.841 76 A CB 0.154 19.140 19.000 -0.023 0.000 1.136 76 A HN 0.879 nan 8.150 nan 0.000 0.489 77 I N 2.522 123.080 120.570 -0.020 0.000 3.407 77 I HA -0.016 4.154 4.170 0.000 0.000 0.308 77 I C 1.511 177.615 176.117 -0.020 0.000 1.151 77 I CA 0.384 61.671 61.300 -0.021 0.000 1.258 77 I CB -0.323 37.670 38.000 -0.011 0.000 1.021 77 I HN 0.713 nan 8.210 nan 0.000 0.543 78 A N 2.065 124.871 122.820 -0.024 0.000 1.848 78 A HA -0.040 4.280 4.320 0.000 0.000 0.211 78 A C 0.979 178.550 177.584 -0.022 0.000 1.225 78 A CA 1.194 53.218 52.037 -0.021 0.000 0.637 78 A CB 0.074 19.061 19.000 -0.022 0.000 0.867 78 A HN 0.492 nan 8.150 nan 0.000 0.463 79 K N -3.667 116.717 120.400 -0.027 0.000 2.522 79 K HA 0.426 4.746 4.320 0.000 0.000 0.275 79 K C 0.399 176.979 176.600 -0.034 0.000 1.006 79 K CA -0.088 56.183 56.287 -0.026 0.000 0.890 79 K CB 1.463 33.951 32.500 -0.020 0.000 1.475 79 K HN 0.276 nan 8.250 nan 0.000 0.441 80 G N 0.429 109.211 108.800 -0.030 0.000 3.124 80 G HA2 -0.067 3.893 3.960 0.000 0.000 0.212 80 G HA3 -0.067 3.893 3.960 0.000 0.000 0.212 80 G C 0.419 175.300 174.900 -0.032 0.000 1.181 80 G CA 0.315 45.394 45.100 -0.034 0.000 0.803 80 G HN 0.567 nan 8.290 nan 0.000 0.529 81 E N -0.295 119.888 120.200 -0.028 0.000 2.447 81 E HA 0.085 4.435 4.350 0.000 0.000 0.204 81 E C 0.402 176.986 176.600 -0.027 0.000 0.977 81 E CA 0.101 56.487 56.400 -0.024 0.000 0.950 81 E CB 0.431 30.121 29.700 -0.018 0.000 0.975 81 E HN 0.026 nan 8.360 nan 0.000 0.496 82 K N 1.582 121.961 120.400 -0.034 0.000 2.385 82 K HA 0.262 4.582 4.320 0.000 0.000 0.229 82 K C -0.238 176.329 176.600 -0.056 0.000 1.089 82 K CA -0.071 56.194 56.287 -0.037 0.000 1.060 82 K CB 0.776 33.256 32.500 -0.033 0.000 1.698 82 K HN 0.064 nan 8.250 nan 0.000 0.469 83 I N 0.814 121.349 120.570 -0.057 0.000 3.597 83 I HA 0.141 4.311 4.170 0.000 0.000 0.323 83 I C 0.630 176.712 176.117 -0.059 0.000 1.535 83 I CA 0.096 61.347 61.300 -0.083 0.000 1.028 83 I CB 0.244 38.188 38.000 -0.093 0.000 1.354 83 I HN 0.189 nan 8.210 nan 0.000 0.544 84 K N 0.368 120.745 120.400 -0.039 0.000 2.511 84 K HA 0.277 4.597 4.320 0.000 0.000 0.209 84 K C 0.945 177.536 176.600 -0.016 0.000 1.301 84 K CA 0.248 56.522 56.287 -0.022 0.000 0.967 84 K CB 1.488 33.979 32.500 -0.015 0.000 1.109 84 K HN 0.121 nan 8.250 nan 0.000 0.561 85 E N -0.513 119.674 120.200 -0.021 0.000 2.665 85 E HA 0.176 4.526 4.350 0.000 0.000 0.225 85 E C 1.055 177.644 176.600 -0.019 0.000 0.922 85 E CA 0.112 56.503 56.400 -0.014 0.000 1.242 85 E CB 1.134 30.828 29.700 -0.010 0.000 1.197 85 E HN 0.149 nan 8.360 nan 0.000 0.581 86 A N 1.161 123.962 122.820 -0.032 0.000 2.016 86 A HA -0.082 4.238 4.320 0.000 0.000 0.217 86 A C 1.841 179.401 177.584 -0.040 0.000 1.162 86 A CA 0.916 52.931 52.037 -0.036 0.000 0.662 86 A CB -0.089 18.881 19.000 -0.050 0.000 0.812 86 A HN 0.069 nan 8.150 nan 0.000 0.450 87 E N 0.034 120.205 120.200 -0.049 0.000 2.072 87 E HA -0.119 4.231 4.350 0.000 0.000 0.190 87 E C 1.074 177.675 176.600 0.002 0.000 0.982 87 E CA 1.037 57.415 56.400 -0.037 0.000 0.803 87 E CB -0.070 29.605 29.700 -0.042 0.000 0.755 87 E HN 0.682 nan 8.360 nan 0.000 0.453 88 E N 0.166 120.367 120.200 0.000 0.000 2.403 88 E HA 0.090 4.440 4.350 0.000 0.000 0.187 88 E C 0.369 176.971 176.600 0.005 0.000 1.073 88 E CA -0.226 56.179 56.400 0.009 0.000 0.888 88 E CB 0.485 30.189 29.700 0.008 0.000 1.035 88 E HN 0.103 nan 8.360 nan 0.000 0.471 89 A N 0.647 123.467 122.820 -0.000 0.000 2.416 89 A HA 0.327 4.647 4.320 0.000 0.000 0.252 89 A C 1.492 179.079 177.584 0.004 0.000 1.353 89 A CA 0.570 52.606 52.037 -0.001 0.000 0.996 89 A CB -0.676 18.319 19.000 -0.008 0.000 0.961 89 A HN 0.361 nan 8.150 nan 0.000 0.523 90 G N -2.703 106.102 108.800 0.009 0.000 2.195 90 G HA2 0.024 3.984 3.960 0.000 0.000 0.224 90 G HA3 0.024 3.984 3.960 0.000 0.000 0.224 90 G C 0.743 175.652 174.900 0.015 0.000 0.990 90 G CA 0.698 45.804 45.100 0.011 0.000 0.639 90 G HN 1.474 nan 8.290 nan 0.000 0.514 91 A N -0.094 122.737 122.820 0.019 0.000 2.733 91 A HA 0.749 5.069 4.320 0.000 0.000 0.210 91 A C 1.338 178.947 177.584 0.042 0.000 2.062 91 A CA 1.488 53.542 52.037 0.028 0.000 1.765 91 A CB 0.162 19.180 19.000 0.030 0.000 1.287 91 A HN 0.809 nan 8.150 nan 0.000 0.395 92 D N -4.313 116.126 120.400 0.065 0.000 1.698 92 D HA 0.057 4.697 4.640 0.000 0.000 0.570 92 D C -0.823 175.588 176.300 0.184 0.000 0.983 92 D CA 0.130 54.190 54.000 0.100 0.000 1.141 92 D CB 0.410 41.263 40.800 0.089 0.000 1.773 92 D HN 0.279 nan 8.370 nan 0.000 0.504 93 Y N 1.534 121.834 120.300 0.000 0.000 2.338 93 Y HA 0.564 5.114 4.550 0.000 0.000 0.333 93 Y C -1.220 174.680 175.900 -0.000 0.000 0.968 93 Y CA -0.912 57.188 58.100 0.000 0.000 1.123 93 Y CB 2.019 40.479 38.460 0.000 0.000 1.165 93 Y HN -0.144 nan 8.280 nan 0.000 0.452 94 V N 5.735 125.462 119.914 -0.312 0.000 2.612 94 V HA 0.583 4.703 4.120 0.000 0.000 0.301 94 V C 0.274 176.192 176.094 -0.294 0.000 1.059 94 V CA -0.350 61.823 62.300 -0.212 0.000 0.886 94 V CB 1.380 33.136 31.823 -0.112 0.000 1.007 94 V HN 0.948 nan 8.190 nan 0.000 0.426 95 G N 2.773 111.450 108.800 -0.206 0.000 2.975 95 G HA2 0.790 4.750 3.960 0.000 0.000 0.159 95 G HA3 0.790 4.750 3.960 0.000 0.000 0.159 95 G C 0.397 175.238 174.900 -0.098 0.000 1.525 95 G CA 0.313 45.314 45.100 -0.165 0.000 1.075 95 G HN 1.088 nan 8.290 nan 0.000 0.574 96 G N -1.908 106.855 108.800 -0.062 0.000 3.198 96 G HA2 0.401 4.361 3.960 0.000 0.000 0.166 96 G HA3 0.401 4.361 3.960 0.000 0.000 0.166 96 G C 0.070 174.954 174.900 -0.026 0.000 1.134 96 G CA -0.033 45.041 45.100 -0.043 0.000 0.941 96 G HN 0.395 nan 8.290 nan 0.000 0.639 97 E N 0.402 120.590 120.200 -0.020 0.000 2.474 97 E HA 0.102 4.452 4.350 0.000 0.000 0.195 97 E C 1.116 177.710 176.600 -0.009 0.000 1.039 97 E CA 0.043 56.435 56.400 -0.013 0.000 0.881 97 E CB 0.589 30.282 29.700 -0.011 0.000 0.970 97 E HN 0.534 nan 8.360 nan 0.000 0.486 98 E N 0.470 120.664 120.200 -0.010 0.000 2.502 98 E HA 0.005 4.355 4.350 0.000 0.000 0.194 98 E C 1.099 177.699 176.600 -0.000 0.000 1.062 98 E CA 0.302 56.699 56.400 -0.004 0.000 0.867 98 E CB 0.159 29.857 29.700 -0.004 0.000 0.888 98 E HN 0.323 nan 8.360 nan 0.000 0.510 99 I N 0.789 121.358 120.570 -0.002 0.000 3.861 99 I HA -0.008 4.162 4.170 0.000 0.000 0.329 99 I C 1.261 177.379 176.117 0.002 0.000 1.321 99 I CA -0.121 61.181 61.300 0.003 0.000 1.126 99 I CB 0.219 38.221 38.000 0.003 0.000 1.018 99 I HN 0.123 nan 8.210 nan 0.000 0.407 100 I N 0.555 121.125 120.570 0.000 0.000 2.480 100 I HA -0.087 4.083 4.170 0.000 0.000 0.251 100 I C 1.820 177.938 176.117 0.001 0.000 1.124 100 I CA 1.567 62.867 61.300 0.000 0.000 1.444 100 I CB -0.426 37.573 38.000 -0.001 0.000 1.098 100 I HN 0.388 nan 8.210 nan 0.000 0.428 101 Q N -0.509 119.292 119.800 0.002 0.000 2.081 101 Q HA 0.121 4.461 4.340 0.000 0.000 0.220 101 Q C 1.675 177.677 176.000 0.004 0.000 0.775 101 Q CA 0.251 56.056 55.803 0.003 0.000 0.983 101 Q CB 0.873 29.612 28.738 0.002 0.000 1.188 101 Q HN 0.434 nan 8.270 nan 0.000 0.458 102 K N 0.265 120.668 120.400 0.005 0.000 2.335 102 K HA 0.394 4.714 4.320 0.000 0.000 0.195 102 K C 0.781 177.386 176.600 0.009 0.000 1.058 102 K CA 1.109 57.401 56.287 0.007 0.000 0.988 102 K CB 0.319 32.823 32.500 0.008 0.000 0.880 102 K HN 0.156 nan 8.250 nan 0.000 0.513 103 I N -0.070 120.506 120.570 0.010 0.000 2.862 103 I HA 0.740 4.910 4.170 0.000 0.000 0.285 103 I C 0.141 176.264 176.117 0.009 0.000 1.339 103 I CA -0.080 61.227 61.300 0.012 0.000 1.002 103 I CB 0.469 38.479 38.000 0.017 0.000 1.618 103 I HN 0.868 nan 8.210 nan 0.000 0.593 104 L N 0.343 121.570 121.223 0.008 0.000 3.119 104 L HA 0.699 5.039 4.340 0.000 0.000 0.362 104 L C -0.400 176.473 176.870 0.005 0.000 1.251 104 L CA 0.610 55.454 54.840 0.006 0.000 0.931 104 L CB -0.997 41.065 42.059 0.005 0.000 1.173 104 L HN 1.540 nan 8.230 nan 0.000 0.547 105 D N -0.476 119.927 120.400 0.005 0.000 2.472 105 D HA 1.010 5.650 4.640 0.000 0.000 0.248 105 D C 0.024 176.326 176.300 0.004 0.000 1.271 105 D CA 1.019 55.021 54.000 0.004 0.000 0.888 105 D CB 0.923 41.725 40.800 0.004 0.000 1.337 105 D HN 2.487 nan 8.370 nan 0.000 0.526 106 A N -1.381 121.441 122.820 0.004 0.000 4.774 106 A HA 0.768 5.088 4.320 0.000 0.000 0.225 106 A C 0.265 177.851 177.584 0.003 0.000 0.934 106 A CA 0.584 52.623 52.037 0.004 0.000 0.596 106 A CB -0.592 18.411 19.000 0.004 0.000 1.899 106 A HN 1.864 nan 8.150 nan 0.000 0.946 107 W N -2.818 118.484 121.300 0.003 0.000 1.857 107 W HA 0.603 5.263 4.660 0.000 0.000 0.244 107 W C 1.005 177.526 176.519 0.003 0.000 0.859 107 W CA 1.808 59.154 57.345 0.003 0.000 1.112 107 W CB 0.031 29.493 29.460 0.002 0.000 0.967 107 W HN 1.975 nan 8.180 nan 0.000 0.524 108 M N 0.035 119.637 119.600 0.003 0.000 2.313 108 M HA 0.472 4.952 4.480 0.000 0.000 0.400 108 M C 0.714 177.017 176.300 0.005 0.000 0.989 108 M CA 1.913 57.216 55.300 0.004 0.000 0.977 108 M CB -0.569 32.033 32.600 0.003 0.000 1.808 108 M HN 0.569 nan 8.290 nan 0.000 0.613 109 D N -0.958 119.446 120.400 0.006 0.000 2.766 109 D HA 0.583 5.223 4.640 0.000 0.000 0.284 109 D C 1.141 177.447 176.300 0.010 0.000 1.050 109 D CA 0.978 54.983 54.000 0.008 0.000 0.945 109 D CB -0.667 40.138 40.800 0.008 0.000 1.272 109 D HN 1.358 nan 8.370 nan 0.000 0.482 120 M N 1.164 120.769 119.600 0.009 0.000 2.067 120 M HA 0.931 5.411 4.480 0.000 0.000 0.286 120 M C 0.068 176.371 176.300 0.004 0.000 0.922 120 M CA 0.017 55.322 55.300 0.008 0.000 0.937 120 M CB 0.674 33.279 32.600 0.008 0.000 1.550 120 M HN 2.611 nan 8.290 nan 0.000 0.433 121 G N 1.027 109.828 108.800 0.002 0.000 2.532 121 G HA2 1.034 4.994 3.960 0.000 0.000 0.291 121 G HA3 1.034 4.994 3.960 0.000 0.000 0.291 121 G C 0.272 175.171 174.900 -0.002 0.000 1.349 121 G CA 0.171 45.270 45.100 -0.001 0.000 1.038 121 G HN 2.199 nan 8.290 nan 0.000 0.518 122 A N -2.652 120.166 122.820 -0.003 0.000 3.742 122 A HA 0.867 5.187 4.320 0.000 0.000 0.282 122 A C -0.889 176.692 177.584 -0.005 0.000 1.117 122 A CA 0.269 52.304 52.037 -0.003 0.000 0.624 122 A CB 0.243 19.242 19.000 -0.002 0.000 1.548 122 A HN 2.101 nan 8.150 nan 0.000 0.723 123 V N -0.105 119.806 119.914 -0.004 0.000 2.495 123 V HA 0.721 4.841 4.120 0.000 0.000 0.298 123 V C 0.537 176.629 176.094 -0.003 0.000 1.031 123 V CA -0.070 62.228 62.300 -0.004 0.000 0.871 123 V CB 1.163 32.983 31.823 -0.004 0.000 0.988 123 V HN 1.539 nan 8.190 nan 0.000 0.432 124 G N 1.623 110.421 108.800 -0.003 0.000 2.543 124 G HA2 0.756 4.716 3.960 0.000 0.000 0.267 124 G HA3 0.756 4.716 3.960 0.000 0.000 0.267 124 G C 0.800 175.698 174.900 -0.002 0.000 1.406 124 G CA 0.712 45.810 45.100 -0.002 0.000 1.048 124 G HN 2.549 nan 8.290 nan 0.000 0.548 125 S N -2.627 113.071 115.700 -0.002 0.000 1.294 125 S HA 0.124 4.594 4.470 0.000 0.000 0.250 125 S C 1.620 176.219 174.600 -0.001 0.000 0.605 125 S CA 3.053 61.252 58.200 -0.002 0.000 1.070 125 S CB -1.658 61.541 63.200 -0.002 0.000 1.070 125 S HN 2.245 nan 8.310 nan 0.000 0.495 126 K N -2.092 118.307 120.400 -0.001 0.000 2.084 126 K HA 0.814 5.134 4.320 0.000 0.000 0.146 126 K C 1.394 177.993 176.600 -0.001 0.000 2.005 126 K CA 1.175 57.461 56.287 -0.001 0.000 1.016 126 K CB -1.374 31.125 32.500 -0.001 0.000 1.999 126 K HN 2.257 nan 8.250 nan 0.000 0.451 127 L N 2.052 123.274 121.223 -0.002 0.000 2.698 127 L HA 0.646 4.986 4.340 0.000 0.000 0.272 127 L C 1.293 178.162 176.870 -0.002 0.000 1.154 127 L CA 0.318 55.157 54.840 -0.002 0.000 0.964 127 L CB -0.746 41.312 42.059 -0.002 0.000 1.272 127 L HN 0.867 nan 8.230 nan 0.000 0.483 128 G N 2.497 111.296 108.800 -0.001 0.000 3.263 128 G HA2 0.405 4.365 3.960 0.000 0.000 0.246 128 G HA3 0.405 4.365 3.960 0.000 0.000 0.246 128 G C 0.916 175.815 174.900 -0.001 0.000 0.982 128 G CA 0.406 45.505 45.100 -0.001 0.000 1.897 128 G HN 1.588 nan 8.290 nan 0.000 0.624 129 R N -0.356 120.143 120.500 -0.001 0.000 3.152 129 R HA 0.503 4.843 4.340 0.000 0.000 0.209 129 R C 0.408 176.707 176.300 -0.001 0.000 1.649 129 R CA 0.616 56.715 56.100 -0.001 0.000 1.185 129 R CB -1.003 29.296 30.300 -0.002 0.000 1.258 129 R HN 1.098 nan 8.270 nan 0.000 0.656 130 I N 0.472 121.042 120.570 -0.001 0.000 2.905 130 I HA 0.684 4.854 4.170 0.000 0.000 0.297 130 I C 1.071 177.188 176.117 0.000 0.000 1.358 130 I CA 0.080 61.380 61.300 -0.000 0.000 0.975 130 I CB 0.619 38.619 38.000 -0.000 0.000 1.857 130 I HN 0.718 nan 8.210 nan 0.000 0.612 131 L N 0.760 121.983 121.223 0.000 0.000 2.515 131 L HA 0.819 5.159 4.340 0.000 0.000 0.202 131 L C 2.209 179.080 176.870 0.001 0.000 1.056 131 L CA 1.406 56.246 54.840 0.000 0.000 0.847 131 L CB -0.893 41.166 42.059 0.000 0.000 1.131 131 L HN 1.161 nan 8.230 nan 0.000 0.484 132 A N -1.030 121.791 122.820 0.001 0.000 2.308 132 A HA 0.570 4.891 4.320 0.000 0.000 0.217 132 A C -0.656 176.930 177.584 0.003 0.000 1.216 132 A CA 0.510 52.548 52.037 0.002 0.000 0.864 132 A CB -0.658 nan 19.000 nan 0.000 0.902 132 A HN 0.812 nan 8.150 nan 0.000 0.499 133 P HA 0.629 nan 4.420 nan 0.000 0.247 133 P C -0.448 176.853 177.300 0.002 0.000 1.509 133 P CA 0.809 63.911 63.100 0.002 0.000 1.209 133 P CB 0.527 32.228 31.700 0.002 0.000 2.194 134 R N -0.884 119.617 120.500 0.002 0.000 2.289 134 R HA 0.541 4.881 4.340 0.000 0.000 0.176 134 R C 1.089 177.390 176.300 0.001 0.000 0.625 134 R CA 1.676 57.777 56.100 0.001 0.000 0.896 134 R CB -0.497 29.804 30.300 0.001 0.000 1.430 134 R HN 0.861 nan 8.270 nan 0.000 0.473 135 G N -0.597 108.204 108.800 0.002 0.000 3.408 135 G HA2 0.564 4.524 3.960 0.000 0.000 0.214 135 G HA3 0.564 4.524 3.960 0.000 0.000 0.214 135 G C 1.141 176.042 174.900 0.002 0.000 1.557 135 G CA 0.778 45.879 45.100 0.001 0.000 0.801 135 G HN 1.229 nan 8.290 nan 0.000 0.883 140 P HA 0.807 nan 4.420 nan 0.000 0.411 140 P C -0.208 177.094 177.300 0.003 0.000 1.133 140 P CA 2.382 65.484 63.100 0.003 0.000 1.549 140 P CB 0.930 32.633 31.700 0.005 0.000 1.380 141 K N -0.801 119.601 120.400 0.003 0.000 2.479 141 K HA 0.695 5.015 4.320 0.000 0.000 0.320 141 K C -1.069 175.533 176.600 0.002 0.000 1.255 141 K CA 0.250 56.538 56.287 0.003 0.000 1.151 141 K CB 0.117 32.619 32.500 0.003 0.000 1.421 141 K HN 1.539 nan 8.250 nan 0.000 0.448 142 A N 0.344 123.165 122.820 0.002 0.000 2.547 142 A HA 0.944 5.264 4.320 0.000 0.000 0.298 142 A C 0.603 178.188 177.584 0.001 0.000 1.062 142 A CA 0.511 52.549 52.037 0.001 0.000 0.748 142 A CB 0.903 19.903 19.000 0.001 0.000 1.288 142 A HN 2.264 nan 8.150 nan 0.000 0.396 143 G N -0.326 108.475 108.800 0.001 0.000 4.264 143 G HA2 0.762 4.722 3.960 0.000 0.000 0.204 143 G HA3 0.762 4.722 3.960 0.000 0.000 0.204 143 G C 0.399 175.300 174.900 0.000 0.000 1.003 143 G CA 1.378 46.479 45.100 0.001 0.000 0.998 143 G HN 2.424 nan 8.290 nan 0.000 0.361 144 T N -1.582 112.973 114.554 0.000 0.000 2.927 144 T HA 0.759 5.109 4.350 0.000 0.000 0.350 144 T C -0.849 173.851 174.700 -0.001 0.000 1.746 144 T CA 0.360 62.460 62.100 -0.000 0.000 1.081 144 T CB 0.331 69.199 68.868 -0.000 0.000 1.551 144 T HN 1.646 nan 8.240 nan 0.000 0.489 145 V N 0.957 120.870 119.914 -0.001 0.000 2.612 145 V HA 0.888 5.008 4.120 0.000 0.000 0.301 145 V C 1.114 177.207 176.094 -0.002 0.000 1.046 145 V CA -0.363 61.936 62.300 -0.002 0.000 0.946 145 V CB 1.371 33.192 31.823 -0.004 0.000 1.003 145 V HN 1.786 nan 8.190 nan 0.000 0.459 146 G N 2.178 110.977 108.800 -0.001 0.000 2.148 146 G HA2 0.433 4.393 3.960 0.000 0.000 0.275 146 G HA3 0.433 4.393 3.960 0.000 0.000 0.275 146 G C 0.244 175.144 174.900 -0.001 0.000 0.979 146 G CA 0.733 45.833 45.100 -0.001 0.000 1.154 146 G HN 2.020 nan 8.290 nan 0.000 0.377 147 F N 0.593 120.542 119.950 -0.001 0.000 2.616 147 F HA 0.469 4.996 4.527 0.000 0.000 0.331 147 F C 0.939 176.739 175.800 -0.001 0.000 1.309 147 F CA -0.094 57.906 58.000 -0.001 0.000 1.068 147 F CB -0.783 38.217 39.000 -0.001 0.000 1.464 147 F HN 1.053 nan 8.300 nan 0.000 0.667 148 N N 0.966 119.665 118.700 -0.002 0.000 2.711 148 N HA 0.524 5.264 4.740 0.000 0.000 0.263 148 N C 0.687 176.195 175.510 -0.003 0.000 1.667 148 N CA 0.310 53.358 53.050 -0.002 0.000 0.785 148 N CB 0.101 38.587 38.487 -0.001 0.000 1.231 148 N HN 1.517 nan 8.380 nan 0.000 0.503 149 I N -0.709 119.859 120.570 -0.003 0.000 3.176 149 I HA 0.347 4.517 4.170 0.000 0.000 0.275 149 I C 2.382 178.497 176.117 -0.003 0.000 1.298 149 I CA 1.497 62.795 61.300 -0.004 0.000 1.445 149 I CB -0.864 37.134 38.000 -0.003 0.000 1.075 149 I HN 0.580 nan 8.210 nan 0.000 0.482 150 G N 0.169 108.967 108.800 -0.003 0.000 2.443 150 G HA2 0.369 4.329 3.960 0.000 0.000 0.219 150 G HA3 0.369 4.329 3.960 0.000 0.000 0.219 150 G C 0.560 175.458 174.900 -0.003 0.000 1.131 150 G CA 1.550 46.649 45.100 -0.002 0.000 0.775 150 G HN 1.638 nan 8.290 nan 0.000 0.547 151 E N -3.416 116.782 120.200 -0.003 0.000 2.500 151 E HA 0.483 4.833 4.350 0.000 0.000 0.288 151 E C 0.422 177.019 176.600 -0.005 0.000 1.147 151 E CA 0.007 56.404 56.400 -0.004 0.000 0.916 151 E CB -0.459 29.240 29.700 -0.003 0.000 1.181 151 E HN 1.038 nan 8.360 nan 0.000 0.433 152 I N -0.460 120.106 120.570 -0.007 0.000 3.059 152 I HA 0.690 4.860 4.170 0.000 0.000 0.270 152 I C 1.666 177.780 176.117 -0.006 0.000 1.238 152 I CA 2.072 63.367 61.300 -0.008 0.000 1.478 152 I CB -1.054 36.938 38.000 -0.013 0.000 1.097 152 I HN 2.138 nan 8.210 nan 0.000 0.455 153 I N -0.175 120.393 120.570 -0.004 0.000 2.594 153 I HA 0.832 5.002 4.170 0.000 0.000 0.272 153 I C -0.224 175.893 176.117 -0.000 0.000 1.225 153 I CA -0.056 61.243 61.300 -0.001 0.000 1.084 153 I CB -0.187 37.812 38.000 -0.002 0.000 1.324 153 I HN 0.913 nan 8.210 nan 0.000 0.481 154 R N 2.078 122.579 120.500 0.001 0.000 3.173 154 R HA 1.053 5.393 4.340 0.000 0.000 0.225 154 R C 0.636 176.938 176.300 0.003 0.000 1.587 154 R CA 0.810 56.911 56.100 0.002 0.000 1.033 154 R CB -0.044 30.257 30.300 0.001 0.000 1.804 154 R HN 2.092 nan 8.270 nan 0.000 0.526 155 E N -1.032 119.170 120.200 0.003 0.000 2.603 155 E HA 0.510 4.860 4.350 0.000 0.000 0.211 155 E C 0.926 177.529 176.600 0.004 0.000 0.995 155 E CA 0.888 57.290 56.400 0.004 0.000 0.990 155 E CB 0.013 29.715 29.700 0.004 0.000 1.036 155 E HN 1.504 nan 8.360 nan 0.000 0.475 156 I N -1.692 118.880 120.570 0.003 0.000 4.403 156 I HA 0.719 4.889 4.170 0.000 0.000 0.331 156 I C 1.454 177.573 176.117 0.003 0.000 1.327 156 I CA 0.900 62.202 61.300 0.003 0.000 1.175 156 I CB -0.140 37.862 38.000 0.002 0.000 1.165 156 I HN 0.394 nan 8.210 nan 0.000 0.413 157 K N 1.110 121.512 120.400 0.003 0.000 2.213 157 K HA 0.934 5.254 4.320 0.000 0.000 0.270 157 K C -0.282 176.321 176.600 0.005 0.000 1.002 157 K CA -0.051 56.238 56.287 0.003 0.000 0.868 157 K CB 0.927 33.428 32.500 0.002 0.000 1.093 157 K HN 1.958 nan 8.250 nan 0.000 0.454 158 A N 0.556 123.380 122.820 0.006 0.000 2.414 158 A HA 0.914 5.234 4.320 0.000 0.000 0.306 158 A C 0.538 178.126 177.584 0.008 0.000 1.054 158 A CA -0.345 51.696 52.037 0.007 0.000 0.724 158 A CB 0.917 19.922 19.000 0.009 0.000 1.267 158 A HN 2.453 nan 8.150 nan 0.000 0.418 159 G N -0.342 108.463 108.800 0.009 0.000 2.897 159 G HA2 0.447 4.407 3.960 0.000 0.000 0.436 159 G HA3 0.447 4.407 3.960 0.000 0.000 0.436 159 G C 0.042 174.946 174.900 0.006 0.000 1.079 159 G CA 0.740 45.845 45.100 0.008 0.000 1.090 159 G HN 2.283 nan 8.290 nan 0.000 0.480 160 R N -0.557 119.947 120.500 0.006 0.000 2.570 160 R HA 0.812 5.152 4.340 0.000 0.000 0.203 160 R C 1.478 177.780 176.300 0.004 0.000 0.968 160 R CA 1.787 57.890 56.100 0.004 0.000 1.514 160 R CB -0.055 30.247 30.300 0.003 0.000 1.719 160 R HN 2.379 nan 8.270 nan 0.000 0.503 161 I N 0.020 120.593 120.570 0.005 0.000 3.114 161 I HA 0.803 4.973 4.170 0.000 0.000 0.326 161 I C 0.246 176.365 176.117 0.003 0.000 1.510 161 I CA 0.892 62.194 61.300 0.004 0.000 0.918 161 I CB 0.611 38.615 38.000 0.008 0.000 1.561 161 I HN 0.821 nan 8.210 nan 0.000 0.565 162 E N -0.406 119.796 120.200 0.003 0.000 3.625 162 E HA 0.736 5.086 4.350 0.000 0.000 0.166 162 E C -0.571 176.032 176.600 0.006 0.000 0.978 162 E CA 0.557 56.959 56.400 0.004 0.000 1.429 162 E CB -0.403 29.304 29.700 0.011 0.000 1.100 162 E HN 2.222 nan 8.360 nan 0.000 0.428 163 F N -1.173 118.778 119.950 0.002 0.000 2.643 163 F HA 0.991 5.518 4.527 0.000 0.000 0.314 163 F C 0.192 175.991 175.800 -0.001 0.000 1.096 163 F CA -0.483 57.519 58.000 0.004 0.000 0.953 163 F CB 0.870 39.874 39.000 0.007 0.000 1.345 163 F HN 0.867 nan 8.300 nan 0.000 0.468 164 R N -0.310 120.190 120.500 0.000 0.000 2.922 164 R HA 1.013 5.353 4.340 0.000 0.000 0.256 164 R C -0.498 175.804 176.300 0.003 0.000 1.138 164 R CA -0.118 55.980 56.100 -0.002 0.000 0.995 164 R CB 0.667 30.962 30.300 -0.008 0.000 1.226 164 R HN 2.893 nan 8.270 nan 0.000 0.481 165 N N -2.156 116.546 118.700 0.003 0.000 3.227 165 N HA 0.682 5.422 4.740 0.000 0.000 0.241 165 N C -1.206 174.309 175.510 0.008 0.000 1.480 165 N CA 0.308 53.362 53.050 0.006 0.000 0.886 165 N CB 1.155 39.645 38.487 0.005 0.000 1.406 165 N HN 1.766 nan 8.380 nan 0.000 0.514 166 D N -0.955 119.451 120.400 0.010 0.000 2.300 166 D HA 0.742 5.382 4.640 0.000 0.000 0.218 166 D C 0.562 176.868 176.300 0.010 0.000 1.326 166 D CA 1.010 55.017 54.000 0.012 0.000 0.942 166 D CB -0.090 40.721 40.800 0.019 0.000 1.495 166 D HN 1.138 nan 8.370 nan 0.000 0.545 167 K N -0.152 120.252 120.400 0.007 0.000 2.001 167 K HA 0.644 4.964 4.320 0.000 0.000 0.221 167 K C 1.697 178.299 176.600 0.005 0.000 0.991 167 K CA 2.213 58.504 56.287 0.005 0.000 1.047 167 K CB -1.171 31.331 32.500 0.003 0.000 0.867 167 K HN 1.666 nan 8.250 nan 0.000 0.469 168 T N -3.056 111.499 114.554 0.002 0.000 2.876 168 T HA 0.552 4.902 4.350 0.000 0.000 0.277 168 T C 1.125 175.823 174.700 -0.003 0.000 0.997 168 T CA 0.288 62.388 62.100 -0.000 0.000 0.966 168 T CB 1.422 70.289 68.868 -0.002 0.000 1.312 168 T HN 1.190 nan 8.240 nan 0.000 0.598 169 G N -1.702 107.093 108.800 -0.008 0.000 4.211 169 G HA2 0.600 4.560 3.960 0.000 0.000 0.192 169 G HA3 0.600 4.560 3.960 0.000 0.000 0.192 169 G C 0.707 175.596 174.900 -0.018 0.000 0.951 169 G CA 1.365 46.456 45.100 -0.014 0.000 0.804 169 G HN 2.120 nan 8.290 nan 0.000 0.489 170 A N -0.314 122.498 122.820 -0.014 0.000 5.699 170 A HA 0.110 4.430 4.320 0.000 0.000 0.280 170 A C 1.881 179.454 177.584 -0.018 0.000 2.071 170 A CA 2.044 54.073 52.037 -0.014 0.000 0.714 170 A CB -1.404 17.588 19.000 -0.013 0.000 1.162 170 A HN 1.892 nan 8.150 nan 0.000 0.363 171 I N -0.173 120.386 120.570 -0.019 0.000 3.407 171 I HA 0.486 4.656 4.170 0.000 0.000 0.308 171 I C 1.376 177.475 176.117 -0.030 0.000 1.151 171 I CA 2.514 63.802 61.300 -0.021 0.000 1.258 171 I CB -2.332 35.657 38.000 -0.018 0.000 1.021 171 I HN 2.531 nan 8.210 nan 0.000 0.543 172 H N -0.977 118.071 119.070 -0.037 0.000 3.287 172 H HA 0.835 5.391 4.556 0.000 0.000 0.279 172 H C 0.175 175.465 175.328 -0.064 0.000 1.357 172 H CA -0.006 56.007 56.048 -0.058 0.000 1.444 172 H CB -0.849 28.876 29.762 -0.062 0.000 2.345 172 H HN 1.599 nan 8.280 nan 0.000 0.651 173 A N 1.319 124.109 122.820 -0.051 0.000 2.645 173 A HA 1.000 5.320 4.320 0.000 0.000 0.245 173 A C -0.245 177.309 177.584 -0.049 0.000 1.758 173 A CA 0.448 52.464 52.037 -0.036 0.000 0.850 173 A CB -0.496 18.494 19.000 -0.016 0.000 1.656 173 A HN 2.058 nan 8.150 nan 0.000 0.641 174 P HA 0.441 nan 4.420 nan 0.000 0.299 174 P C -0.077 177.300 177.300 0.128 0.000 1.970 174 P CA 2.115 65.250 63.100 0.058 0.000 1.766 174 P CB -1.950 29.771 31.700 0.034 0.000 0.236 175 V N -3.642 116.496 119.914 0.373 0.000 3.419 175 V HA 0.410 4.530 4.120 0.000 0.000 0.488 175 V C 0.591 176.754 176.094 0.116 0.000 0.682 175 V CA 1.688 64.193 62.300 0.341 0.000 2.031 175 V CB -1.581 30.402 31.823 0.266 0.000 2.473 175 V HN 2.320 nan 8.190 nan 0.000 0.503 176 G N 3.320 112.147 108.800 0.044 0.000 2.949 176 G HA2 1.217 5.177 3.960 0.000 0.000 0.285 176 G HA3 1.217 5.177 3.960 0.000 0.000 0.285 176 G C -0.256 174.635 174.900 -0.015 0.000 1.395 176 G CA 0.366 45.474 45.100 0.013 0.000 0.901 176 G HN 2.376 nan 8.290 nan 0.000 0.519 177 K N -1.612 118.778 120.400 -0.017 0.000 2.098 177 K HA 0.955 5.275 4.320 0.000 0.000 0.244 177 K C 0.149 176.720 176.600 -0.048 0.000 1.014 177 K CA 0.060 56.326 56.287 -0.036 0.000 0.917 177 K CB 1.185 33.665 32.500 -0.032 0.000 1.072 177 K HN 2.324 nan 8.250 nan 0.000 0.477 178 A N -1.343 121.429 122.820 -0.080 0.000 2.566 178 A HA 0.758 5.078 4.320 0.000 0.000 0.290 178 A C 0.340 177.812 177.584 -0.188 0.000 1.071 178 A CA 0.288 52.265 52.037 -0.099 0.000 0.658 178 A CB 0.231 19.185 19.000 -0.077 0.000 1.285 178 A HN 1.715 nan 8.150 nan 0.000 0.427 179 S N -0.620 114.927 115.700 -0.255 0.000 2.430 179 S HA 0.927 5.397 4.470 0.000 0.000 0.246 179 S C 0.849 175.309 174.600 -0.234 0.000 1.155 179 S CA 0.195 58.177 58.200 -0.362 0.000 1.054 179 S CB -0.594 62.166 63.200 -0.734 0.000 1.154 179 S HN 2.296 nan 8.310 nan 0.000 0.482 180 F N -0.338 119.495 119.950 -0.195 0.000 2.272 180 F HA 0.769 5.296 4.527 0.000 0.000 0.316 180 F C -0.714 175.080 175.800 -0.009 0.000 1.068 180 F CA -0.985 56.910 58.000 -0.175 0.000 1.114 180 F CB -0.380 38.520 39.000 -0.167 0.000 1.611 180 F HN 0.531 nan 8.300 nan 0.000 0.519 181 P HA 0.372 nan 4.420 nan 0.000 0.218 181 P C -1.176 176.191 177.300 0.112 0.000 1.151 181 P CA 1.475 64.638 63.100 0.104 0.000 0.850 181 P CB -1.230 30.552 31.700 0.136 0.000 0.801 182 P HA 0.514 nan 4.420 nan 0.000 0.268 182 P C -0.437 176.932 177.300 0.114 0.000 1.282 182 P CA 1.343 64.516 63.100 0.122 0.000 0.880 182 P CB -1.218 30.561 31.700 0.133 0.000 0.971 183 E N 0.636 120.890 120.200 0.090 0.000 3.140 183 E HA 0.524 4.874 4.350 0.000 0.000 0.381 183 E C 0.161 176.797 176.600 0.059 0.000 0.989 183 E CA 0.123 56.571 56.400 0.081 0.000 0.728 183 E CB -0.806 28.967 29.700 0.122 0.000 1.403 183 E HN 0.803 nan 8.360 nan 0.000 0.435 184 K N -0.031 120.396 120.400 0.045 0.000 2.722 184 K HA 0.814 5.134 4.320 0.000 0.000 0.298 184 K C 2.109 178.741 176.600 0.053 0.000 1.093 184 K CA 1.019 57.333 56.287 0.046 0.000 0.935 184 K CB -0.924 31.595 32.500 0.032 0.000 1.038 184 K HN 1.965 nan 8.250 nan 0.000 0.465 185 L N -0.344 120.912 121.223 0.056 0.000 2.798 185 L HA 0.550 4.890 4.340 0.000 0.000 0.254 185 L C 1.951 178.830 176.870 0.016 0.000 1.176 185 L CA 1.612 56.493 54.840 0.068 0.000 0.991 185 L CB -2.017 40.055 42.059 0.022 0.000 1.225 185 L HN 1.044 nan 8.230 nan 0.000 0.420 186 A N -1.836 120.981 122.820 -0.004 0.000 2.470 186 A HA 0.452 4.772 4.320 0.000 0.000 0.251 186 A C 1.377 178.891 177.584 -0.116 0.000 1.245 186 A CA 0.831 52.837 52.037 -0.050 0.000 0.932 186 A CB -0.301 18.671 19.000 -0.047 0.000 1.037 186 A HN 0.905 nan 8.150 nan 0.000 0.522 187 D N -0.401 119.953 120.400 -0.077 0.000 2.722 187 D HA 0.398 5.038 4.640 0.000 0.000 0.239 187 D C 0.383 176.655 176.300 -0.048 0.000 1.249 187 D CA 0.364 54.288 54.000 -0.128 0.000 0.830 187 D CB -1.254 39.573 40.800 0.044 0.000 1.025 187 D HN 0.638 nan 8.370 nan 0.000 0.486 188 N N -0.148 118.523 118.700 -0.047 0.000 3.210 188 N HA 0.469 5.209 4.740 0.000 0.000 0.314 188 N C 1.200 176.707 175.510 -0.004 0.000 1.291 188 N CA 0.572 53.623 53.050 0.002 0.000 1.202 188 N CB -0.456 38.038 38.487 0.012 0.000 1.475 188 N HN 0.976 nan 8.380 nan 0.000 0.554 189 I N -1.948 118.633 120.570 0.019 0.000 4.187 189 I HA 0.512 4.682 4.170 0.000 0.000 0.326 189 I C 2.341 178.495 176.117 0.062 0.000 1.302 189 I CA 1.007 62.338 61.300 0.051 0.000 1.196 189 I CB -0.851 37.220 38.000 0.119 0.000 1.095 189 I HN 0.711 nan 8.210 nan 0.000 0.411 190 R N 0.668 121.203 120.500 0.060 0.000 2.317 190 R HA 0.723 5.063 4.340 0.000 0.000 0.208 190 R C 1.305 177.620 176.300 0.025 0.000 0.914 190 R CA 0.945 57.067 56.100 0.037 0.000 1.060 190 R CB -0.868 29.448 30.300 0.026 0.000 1.015 190 R HN 1.544 nan 8.270 nan 0.000 0.498 191 A N -2.278 120.560 122.820 0.029 0.000 2.676 191 A HA 0.600 4.920 4.320 0.000 0.000 0.297 191 A C 0.721 178.320 177.584 0.025 0.000 1.132 191 A CA 0.533 52.587 52.037 0.028 0.000 0.972 191 A CB -0.246 18.777 19.000 0.038 0.000 1.197 191 A HN 1.188 nan 8.150 nan 0.000 0.524 192 F N -2.743 117.220 119.950 0.023 0.000 2.960 192 F HA 0.380 4.907 4.527 0.000 0.000 0.403 192 F C 1.411 177.222 175.800 0.019 0.000 0.955 192 F CA 0.774 58.786 58.000 0.019 0.000 1.010 192 F CB -0.003 39.007 39.000 0.016 0.000 1.255 192 F HN 0.409 nan 8.300 nan 0.000 0.559 193 I N -0.025 120.558 120.570 0.021 0.000 4.032 193 I HA 0.627 4.797 4.170 0.000 0.000 0.313 193 I C 1.655 177.783 176.117 0.018 0.000 1.272 193 I CA 1.732 63.044 61.300 0.020 0.000 1.307 193 I CB -0.782 37.232 38.000 0.024 0.000 1.155 193 I HN 0.756 nan 8.210 nan 0.000 0.431 194 R N 0.186 120.697 120.500 0.019 0.000 2.476 194 R HA 0.761 5.101 4.340 0.000 0.000 0.276 194 R C 1.690 178.002 176.300 0.019 0.000 0.941 194 R CA 1.128 57.239 56.100 0.019 0.000 1.088 194 R CB -0.563 29.748 30.300 0.018 0.000 1.216 194 R HN 1.281 nan 8.270 nan 0.000 0.533 195 A N -0.891 121.940 122.820 0.018 0.000 2.324 195 A HA 0.575 4.895 4.320 0.000 0.000 0.220 195 A C 1.939 179.532 177.584 0.016 0.000 1.209 195 A CA 0.989 53.037 52.037 0.018 0.000 0.918 195 A CB 0.350 19.361 19.000 0.018 0.000 0.959 195 A HN 1.015 nan 8.150 nan 0.000 0.507 196 L N -1.546 119.687 121.223 0.015 0.000 2.731 196 L HA 0.665 5.005 4.340 0.000 0.000 0.240 196 L C 1.697 178.574 176.870 0.012 0.000 1.120 196 L CA 1.430 56.278 54.840 0.013 0.000 0.913 196 L CB -1.487 40.580 42.059 0.013 0.000 1.213 196 L HN 0.542 nan 8.230 nan 0.000 0.515 197 E N 0.198 120.406 120.200 0.013 0.000 2.382 197 E HA 0.525 4.875 4.350 0.000 0.000 0.190 197 E C 1.304 177.911 176.600 0.011 0.000 1.125 197 E CA 0.555 56.962 56.400 0.012 0.000 0.929 197 E CB -0.631 29.077 29.700 0.013 0.000 1.053 197 E HN 1.265 nan 8.360 nan 0.000 0.475 198 A N -0.385 122.441 122.820 0.011 0.000 2.929 198 A HA 0.504 4.824 4.320 0.000 0.000 0.279 198 A C 1.412 179.001 177.584 0.008 0.000 1.418 198 A CA 0.665 52.708 52.037 0.010 0.000 1.035 198 A CB -1.213 17.794 19.000 0.011 0.000 1.047 198 A HN 0.901 nan 8.150 nan 0.000 0.609 199 H N -1.770 117.305 119.070 0.008 0.000 2.652 199 H HA 0.530 5.086 4.556 0.000 0.000 0.274 199 H C 1.230 176.561 175.328 0.006 0.000 1.021 199 H CA 1.023 57.075 56.048 0.006 0.000 1.187 199 H CB -0.061 29.705 29.762 0.006 0.000 1.505 199 H HN 0.664 nan 8.280 nan 0.000 0.530 200 K N 0.630 121.033 120.400 0.006 0.000 2.681 200 K HA 0.624 4.944 4.320 0.000 0.000 0.211 200 K C -2.382 174.221 176.600 0.005 0.000 1.075 200 K CA -0.401 55.889 56.287 0.005 0.000 1.141 200 K CB -0.808 31.695 32.500 0.005 0.000 0.896 200 K HN 0.758 nan 8.250 nan 0.000 0.470 201 P HA 0.688 nan 4.420 nan 0.000 0.307 201 P C -0.089 177.213 177.300 0.003 0.000 1.450 201 P CA 0.505 63.608 63.100 0.004 0.000 1.026 201 P CB 1.026 32.730 31.700 0.005 0.000 1.040 202 E N 1.072 121.274 120.200 0.003 0.000 4.616 202 E HA 0.691 5.041 4.350 0.000 0.000 0.487 202 E C 0.836 177.438 176.600 0.002 0.000 1.290 202 E CA 0.255 56.656 56.400 0.002 0.000 3.081 202 E CB -0.168 29.533 29.700 0.002 0.000 1.792 202 E HN 0.811 nan 8.360 nan 0.000 0.672 203 G N -3.123 105.678 108.800 0.002 0.000 2.590 203 G HA2 0.652 4.612 3.960 0.000 0.000 0.310 203 G HA3 0.652 4.612 3.960 0.000 0.000 0.310 203 G C 0.054 174.955 174.900 0.001 0.000 1.347 203 G CA 0.626 45.727 45.100 0.002 0.000 0.963 203 G HN 1.579 nan 8.290 nan 0.000 0.494 204 A N -0.239 122.582 122.820 0.001 0.000 2.409 204 A HA 0.587 4.907 4.320 0.000 0.000 0.218 204 A C 0.854 178.439 177.584 0.001 0.000 2.875 204 A CA 1.463 53.500 52.037 0.001 0.000 1.543 204 A CB -0.966 18.035 19.000 0.000 0.000 0.268 204 A HN 1.808 nan 8.150 nan 0.000 0.536 205 K N -0.627 119.773 120.400 0.001 0.000 1.791 205 K HA 0.806 5.126 4.320 0.000 0.000 0.260 205 K C 0.323 176.924 176.600 0.002 0.000 0.699 205 K CA 0.201 56.488 56.287 0.001 0.000 0.474 205 K CB -0.370 32.130 32.500 0.001 0.000 2.095 205 K HN 1.933 nan 8.250 nan 0.000 0.693 206 G N 0.312 109.113 108.800 0.002 0.000 2.513 206 G HA2 0.642 4.602 3.960 0.000 0.000 0.282 206 G HA3 0.642 4.602 3.960 0.000 0.000 0.282 206 G C 0.149 175.051 174.900 0.004 0.000 1.397 206 G CA 0.756 45.858 45.100 0.003 0.000 1.291 206 G HN 1.371 nan 8.290 nan 0.000 0.596 207 T N -0.940 113.617 114.554 0.005 0.000 2.939 207 T HA 0.648 4.998 4.350 0.000 0.000 0.319 207 T C 0.177 174.881 174.700 0.007 0.000 1.082 207 T CA 1.583 63.686 62.100 0.006 0.000 1.133 207 T CB 0.009 68.882 68.868 0.008 0.000 1.019 207 T HN 2.116 nan 8.240 nan 0.000 0.548 208 F N -0.896 119.058 119.950 0.008 0.000 2.769 208 F HA 0.834 5.361 4.527 0.000 0.000 0.313 208 F C 0.252 176.057 175.800 0.010 0.000 1.146 208 F CA -1.026 56.979 58.000 0.008 0.000 0.934 208 F CB -0.128 38.876 39.000 0.006 0.000 1.283 208 F HN 2.550 nan 8.300 nan 0.000 0.443 209 L N -0.871 120.359 121.223 0.010 0.000 2.619 209 L HA 0.530 4.870 4.340 0.000 0.000 0.533 209 L C -0.488 176.395 176.870 0.022 0.000 1.002 209 L CA 1.066 55.914 54.840 0.013 0.000 1.266 209 L CB -2.381 39.684 42.059 0.010 0.000 1.549 209 L HN 3.352 nan 8.230 nan 0.000 0.778 210 R N 1.543 122.057 120.500 0.024 0.000 3.041 210 R HA 1.330 5.670 4.340 0.000 0.000 0.254 210 R C 0.835 177.155 176.300 0.034 0.000 1.244 210 R CA 0.591 56.714 56.100 0.038 0.000 1.023 210 R CB 0.393 30.711 30.300 0.029 0.000 1.332 210 R HN 3.240 nan 8.270 nan 0.000 0.463 211 S N -1.878 113.840 115.700 0.029 0.000 2.674 211 S HA 0.649 5.119 4.470 0.000 0.000 0.321 211 S C -0.685 173.889 174.600 -0.044 0.000 0.934 211 S CA 0.013 58.214 58.200 0.001 0.000 0.827 211 S CB -0.078 63.136 63.200 0.024 0.000 1.041 211 S HN 2.244 nan 8.310 nan 0.000 0.470 212 V N 1.270 121.148 119.914 -0.060 0.000 2.259 212 V HA 0.975 5.095 4.120 0.000 0.000 0.267 212 V C -0.072 175.969 176.094 -0.089 0.000 1.051 212 V CA 0.399 62.646 62.300 -0.088 0.000 0.830 212 V CB -0.388 31.398 31.823 -0.062 0.000 1.080 212 V HN 2.537 nan 8.190 nan 0.000 0.467 213 Y N 1.237 121.461 120.300 -0.126 0.000 2.970 213 Y HA 0.874 5.424 4.550 0.000 0.000 0.396 213 Y C -0.487 175.348 175.900 -0.108 0.000 1.171 213 Y CA -0.884 57.160 58.100 -0.093 0.000 1.197 213 Y CB 0.226 38.654 38.460 -0.053 0.000 1.550 213 Y HN 2.345 nan 8.280 nan 0.000 0.470 214 V N -1.984 117.892 119.914 -0.063 0.000 3.249 214 V HA 0.848 4.968 4.120 0.000 0.000 0.268 214 V C 1.346 177.428 176.094 -0.020 0.000 1.840 214 V CA 0.842 63.119 62.300 -0.039 0.000 1.002 214 V CB 0.563 32.352 31.823 -0.056 0.000 1.310 214 V HN 3.080 nan 8.190 nan 0.000 0.473 215 T N -1.374 113.177 114.554 -0.005 0.000 6.355 215 T HA 0.106 4.456 4.350 0.000 0.000 0.325 215 T C 1.724 176.426 174.700 0.003 0.000 1.258 215 T CA 4.878 66.978 62.100 0.000 0.000 2.332 215 T CB -2.027 66.839 68.868 -0.004 0.000 2.396 215 T HN 3.089 nan 8.240 nan 0.000 1.078 216 T N -4.136 110.418 114.554 -0.000 0.000 3.636 216 T HA 0.786 5.136 4.350 0.000 0.000 0.279 216 T C 1.732 176.433 174.700 0.001 0.000 0.977 216 T CA 2.018 64.119 62.100 0.002 0.000 1.139 216 T CB 0.015 68.883 68.868 -0.001 0.000 1.147 216 T HN 2.037 nan 8.240 nan 0.000 0.442 217 T N -1.367 113.185 114.554 -0.004 0.000 2.624 217 T HA 0.748 5.098 4.350 0.000 0.000 0.245 217 T C -0.459 174.237 174.700 -0.007 0.000 1.991 217 T CA 1.069 63.169 62.100 -0.001 0.000 0.928 217 T CB -0.573 68.294 68.868 -0.002 0.000 2.242 217 T HN 1.977 nan 8.240 nan 0.000 0.375 218 M N 0.716 120.312 119.600 -0.007 0.000 2.597 218 M HA 0.664 5.144 4.480 0.000 0.000 0.154 218 M C -0.349 175.945 176.300 -0.012 0.000 0.900 218 M CA 0.056 55.347 55.300 -0.014 0.000 0.720 218 M CB 0.269 32.874 32.600 0.009 0.000 2.813 218 M HN 2.216 nan 8.290 nan 0.000 0.359 219 G N 2.547 111.332 108.800 -0.025 0.000 2.389 219 G HA2 0.963 4.923 3.960 0.000 0.000 0.317 219 G HA3 0.963 4.923 3.960 0.000 0.000 0.317 219 G C -2.298 172.584 174.900 -0.030 0.000 1.137 219 G CA -0.587 44.497 45.100 -0.027 0.000 0.870 219 G HN 1.109 nan 8.290 nan 0.000 0.496 220 P HA 0.801 nan 4.420 nan 0.000 0.290 220 P C -0.347 176.933 177.300 -0.033 0.000 1.283 220 P CA 0.332 63.420 63.100 -0.020 0.000 0.869 220 P CB 1.522 33.218 31.700 -0.006 0.000 1.100 221 S N 0.148 115.831 115.700 -0.028 0.000 2.571 221 S HA 0.790 5.260 4.470 0.000 0.000 0.284 221 S C 0.515 175.108 174.600 -0.011 0.000 1.128 221 S CA 0.098 58.278 58.200 -0.034 0.000 0.970 221 S CB 0.425 63.593 63.200 -0.053 0.000 1.039 221 S HN 0.718 nan 8.310 nan 0.000 0.485 222 V N 1.276 121.187 119.914 -0.004 0.000 4.563 222 V HA 0.838 4.958 4.120 0.000 0.000 0.252 222 V C 0.980 177.082 176.094 0.014 0.000 0.957 222 V CA 1.236 63.540 62.300 0.007 0.000 0.781 222 V CB -0.883 30.946 31.823 0.010 0.000 1.086 222 V HN 1.702 nan 8.190 nan 0.000 0.333 223 R N -2.525 117.986 120.500 0.019 0.000 2.844 223 R HA 1.053 5.393 4.340 0.000 0.000 0.264 223 R C -0.451 175.864 176.300 0.025 0.000 1.077 223 R CA 0.791 56.905 56.100 0.022 0.000 0.953 223 R CB 0.492 30.803 30.300 0.017 0.000 1.272 223 R HN 2.672 nan 8.270 nan 0.000 0.447 224 I N 0.000 120.584 120.570 0.024 0.000 2.984 224 I HA 0.000 4.170 4.170 0.000 0.000 0.288 224 I CA 0.000 nan 61.300 nan 0.000 1.566 224 I CB 0.000 nan 38.000 nan 0.000 1.214 224 I HN 0.000 nan 8.210 nan 0.000 0.494